CID 163057217

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-14-(hydroxymethyl)-2,6,10,19,23,27,31-heptamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C46H68O7
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/CO)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)C
InChI
InChI=1S/C46H68O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,41-45,47-51H,12,17,20,28,31-33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
OSRGMLQEIIYQMN-GFHGTIOLSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-14-(hydroxymethyl)-2,6,10,19,23,27,31-heptamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.4965 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.50378 253.1
[M+Na]+ 755.48572 261.5
[M-H]- 731.48922 256.1
[M+NH4]+ 750.53032 260.3
[M+K]+ 771.45966 265.0
[M+H-H2O]+ 715.49376 252.2
[M+HCOO]- 777.49470 255.1
[M+CH3COO]- 791.51035 279.6
[M+Na-2H]- 753.47117 239.7
[M]+ 732.49595 249.7
[M]- 732.49705 249.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.